4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 509010
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)18-10-9-17(20(26)22(18)4)21(27)23-11-12-24(19(25)13-23)16-7-5-15(3)6-8-16/h5-10,14H,11-13H2,1-4H3
• InChIKey: GZRVWEQMPDOUJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(6-isopropyl-1-methyl-2-oxopyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294861
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6760061
• LogD (pH = 7.4): 1.6760062
• Log P: 1.6760062
• 摩尔折射率: 105.9966 cm^3
• 极化性: 39.551712 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.33
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3